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Author	Retuerto, M.; Calle-Vallejo, F.; Pascual, L.; Lumbeeck, G.; Fernandez-Diaz, M.T.; Croft, M.; Gopalakrishnan, J.; Pena, M.A.; Hadermann, J.; Greenblatt, M.; Rojas, S.
Title	La_1.5Sr_0.5NiMn_0.5Ru_0.5O₆ double perovskite with enhanced ORR/OER bifunctional catalytic activity			Type	A1 Journal article
Year	2019	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
Volume	11	Issue	24	Pages	21454-21464
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Perovskites (ABO(3)) with transition metals in active B sites are considered alternative catalysts for the water oxidation to oxygen through the oxygen evolution reaction (OER) and for the oxygen reduction through the oxygen reduction reaction (ORR) back to water. We have synthesized a double perovskite (A(2)BB'O-6) with different cations in A, B, and B' sites, namely, ((La15Sr0.5)-Sr-.)(A)(Ni0.5Mn0.5)(B)(Ni0.5Ru0.5)(B)O-6 (LSNMR), which displays an outstanding OER/ORR bifunctional performance. The composition and structure of the oxide has been determined by powder X-ray diffraction, powder neutron diffraction, and transmission electron microscopy to be monoclinic with the space group P2(1)/n and with cationic ordering between the ions in the B and B' sites. X-ray absorption near-edge spectroscopy suggests that LSNMR presents a configuration of similar to Ni2+, similar to Mn4+, and similar to Ru5+. This bifunctional catalyst is endowed with high ORR and OER activities in alkaline media, with a remarkable bifunctional index value of similar to 0.83 V (the difference between the potentials measured at -1 mA cm(-2) for the ORR and +10 mA cm(-2) for the OER). The ORR onset potential (E-onset) of 0.94 V is among the best reported to date in alkaline media for ORR-active perovskites. The ORR mass activity of LSNMR is 1.1 A g(-1) at 0.9 V and 7.3 A g(-1) at 0.8 V. Furthermore, LSNMR is stable in a wide potential window down to 0.05 V. The OER potential to achieve a current density of 10 mA cm(-2) is 1.66 V. Density functional theory calculations demonstrate that the high ORR/OER activity of LSNMR is related to the presence of active Mn sites for the ORR- and Ru-active sites for the OER by virtue of the high symmetry of the respective reaction steps on those sites. In addition, the material is stable to ORR cycling and also considerably stable to OER cycling.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000472683300019	Publication Date	2019-05-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	7.504	Times cited	12	Open Access
Notes	; This work was supported by the ENE2016-77055-C3-3-R project from the Spanish Ministry of Economy and Competitiveness (MINECO) and PIE 201480E122 from CSIC. M.R. thanks MINECO's Juan de la Cierva program for a grant (FPDI-2013-17582). F.C.-V. thanks the Spanish MEC for a Ramon y Cajal research contract (RYC-2015-18996). M.G. acknowledges the support from NSF-DMR-1507252 grant, NJ, USA. ;			Approved	Most recent IF: 7.504
Call Number	UA @ admin @ c:irua:161320			Serial	5400
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Author	Peeters, B.; Daems, D.; Van der Donck, T.; Delport, F.; Lammertyn, J.
Title	Real-time FO-SPR monitoring of solid-phase DNAzyme cleavage activity for cutting-edge biosensing			Type	A1 Journal article
Year	2019	Publication	ACS applied materials and interfaces	Abbreviated Journal
Volume	11	Issue	7	Pages	6759-6768
Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract	DNA nanotechnology has a great potential in biosensor design including nanostructuring of the biosensor surface through DNA origami, target recognition by means of aptamers, and DNA-based signal amplification strategies. In this paper, we use DNA nanotechnology to describe for the first time the concept of real-time solid-phase monitoring of DNAzyme cleavage activity for the detection of specific single-stranded DNA (ssDNA) with a fiber optic surface plasmon resonance (FO-SPR) biosensor. Hereto, we first developed a robust ligation strategy for the functionalization of the FO-SPR biosensing surface with ssDNA-tethered gold nanoparticles, serving as the substrate for the DNAzyme. Next, we established a relation between the SPR signal change, due to the cleavage activity of the 10–23 DNAzyme, and the concentration of the DNAzyme, showing faster cleavage kinetics for higher DNAzyme concentrations. Finally, we implemented this generic concept for biosensing of ssDNA target in solution. Hereto, we designed a DNAzyme–inhibitor complex, consisting of an internal loop structure complementary to the ssDNA target, that releases active DNAzyme molecules in a controlled way as a function of the target concentration. We demonstrated reproducible target detection with a theoretical limit of detection of 1.4 nM, proving that the presented ligation strategy is key to a universal DNAzyme-based FO-SPR biosensing concept with promising applications in the medical and agrofood sector.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000459642200008	Publication Date	2019-01-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:160132			Serial	8457
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Author	Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A.
Title	Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture			Type	A1 Journal article
Year	2019	Publication	Oxidative medicine and cellular longevity	Abbreviated Journal	Oxid Med Cell Longev
Volume	2019	Issue		Pages	1-11
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000492999000001	Publication Date	2019-06-17
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1942-0900	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.593	Times cited	5	Open Access	OpenAccess
Notes	The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was ﬁnancially supported by the Research Foundation Flanders (FWO) (grant number 1200219N).			Approved	Most recent IF: 4.593
Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:160118			Serial	5180
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Author	Privat-Maldonado, A.; Schmidt, A.; Lin, A.; Weltmann, K.-D.; Wende, K.; Bogaerts, A.; Bekeschus, S.
Title	ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy			Type	A1 Journal article
Year	2019	Publication	Oxidative medicine and cellular longevity	Abbreviated Journal	Oxid Med Cell Longev
Volume	2019	Issue		Pages	1-29
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Physical plasmas generate unique mixes of reactive oxygen and nitrogen species (RONS or ROS). Only a bit more than a decade ago, these plasmas, operating at body temperature, started to be considered for medical therapy with considerably little mechanistic redox chemistry or biomedical research existing on that topic at that time. Today, a vast body of evidence is available on physical plasma-derived ROS, from their spatiotemporal resolution in the plasma gas phase to sophisticated chemical and biochemical analysis of these species once dissolved in liquids. Data from<italic>in silico</italic>analysis dissected potential reaction pathways of plasma-derived reactive species with biological membranes, and<italic>in vitro</italic>and<italic>in vivo</italic>experiments in cell and animal disease models identified molecular mechanisms and potential therapeutic benefits of physical plasmas. In 2013, the first medical plasma systems entered the European market as class IIa devices and have proven to be a valuable resource in dermatology, especially for supporting the healing of chronic wounds. The first results in cancer patients treated with plasma are promising, too. Due to the many potentials of this blooming new field ahead, there is a need to highlight the main concepts distilled from plasma research in chemistry and biology that serve as a mechanistic link between plasma physics (how and which plasma-derived ROS are produced) and therapy (what is the medical benefit). This inevitably puts cellular membranes in focus, as these are the natural interphase between ROS produced by plasmas and translation of their chemical reactivity into distinct biological responses.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000493001000003	Publication Date	2019-10-08
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1942-0900	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.593	Times cited		Open Access
Notes	KW and SB acknowledge funding by the German Federal Ministry of Education and Research (grant numbers 03Z22DN11 and 03Z22DN12). The work of SB is further supported by the European Social Fund (grant number ESF/14-BM-A55-0006). APM and AB acknowledge funding by the Methusalem Project. AL acknowledges funding from the Research Foundation Flanders (grant number 12S9218N). APM thanks Yury Gorbanev for his assistance with the preparation of this review.			Approved	Most recent IF: 4.593
Call Number	PLASMANT @ plasmant @c:irua:163476			Serial	5373
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Author	Gonzalez-Rubio, G.; Kumar, V.; Llombart, P.; Diaz-Nunez, P.; Bladt, E.; Altantzis, T.; Bals, S.; Pena-Rodriguez, O.; Noya, E.G.; MacDowell, L.G.; Guerrero-Martinez, A.; Liz-Marzan, L.M.
Title	Disconnecting Symmetry Breaking from Seeded Growth for the Reproducible Synthesis of High Quality Gold Nanorods			Type	A1 Journal article
Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	13	Issue	13	Pages	4424-4435
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Abstract	One of the major difficulties hindering the widespread application of colloidal anisotropic plasmonic nanoparticles is the limited robustness and reproducibility of multistep synthetic methods. We demonstrate herein that the reproducibility and reliability of colloidal gold nanorod (AuNR) synthesis can be greatly improved by disconnecting the symmetry-breaking event from the seeded growth process. We have used a modified silver-assisted seeded growth method in the presence of the surfactant hexadecyltrimethylammonium bromide and n-decanol as a co-surfactant to prepare small AuNRs in high yield, which were then used as seeds for the growth of high quality AuNR colloids. Whereas the use of n-decanol provides a more-rigid micellar system, the growth on anisotropic seeds avoids sources of irreproducibility during the symmetry breaking step, yielding uniform AuNR colloids with narrow plasmon bands, ranging from 600 to 1270 nm, and allowing the fine-tuning of the final dimensions. This method provides a robust route for the preparation of high quality AuNR colloids with tunable morphology, size, and optical response in a reproducible and scalable manner.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000466052900067	Publication Date	2019-04-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	100	Open Access	OpenAccess
Notes	; This work has been funded by the Spanish MINECO (grant nos. FIS2017-89361-C3-2-P and MAT2017-86659-R), the Madrid Regional Government (grant no. P2018/NMT-4389) and the Complutense University of Madrid (grant no. PR75/18-21616). Funding is acknowledged from the European Commission (grant no. EUSMI 731019). G.G.-R. acknowledges receipt of FPI Fellowship from the Spanish MINECO. E.B. and T.A. acknowledge postdoctoral grants from the Research Foundation Flanders (FWO). The authors are indebted to Profs. Justin Gooding, Watson Loh, Nicholas Kotov, Deqing Zhang, Mihaela Delcea, Maurizio Prato, and Krishna Ganesh, for providing milli-Q water samples. ;			Approved	Most recent IF: 13.942
Call Number	UA @ admin @ c:irua:160417			Serial	5246
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Author	Jishkariani, D.; Elbert, K.C.; Wu, Y.; Lee, J.D.; Hermes, M.; Wang, D.; van Blaaderen, A.; Murray, C.B.
Title	Nanocrystal Core Size and Shape Substitutional Doping and Underlying Crystalline Order in Nanocrystal Superlattices			Type	A1 Journal article
Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	13	Issue	5	Pages	5712-5719
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Substitutional doping is a potentially powerful technique to control the properties of nanocrystal (NC) superlattices (SLs). However, not every NC can be substituted into any lattice, as the NCs have to be close in size and shape, limiting the application of substitutional doping. Here we show that this limitation can be overcome by employing ligands of various size. We show that small NCs with long ligands can be substituted into SLs of big NCs with short ligands. Furthermore, we show that shape differences can also be overcome and that cubes can substitute spheres when both are coated with long ligands. Finally, we use the NC effective ligand size, softness, and effective overall size ratio to explain observed doping behaviors.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000469886300078	Publication Date	2019-05-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	6	Open Access	Not_Open_Access
Notes	; This work was supported by the University of Pennsylvania's NSF MRSEC under award no. DMR-112090 and the CNRS-UPENN-SOLVAY through the Complex Assemblies of Soft Matter Laboratory (COMPASS). K.C.E. acknowledges support from the NSF Graduate Research Fellowship Program under grant no. DGE-1321851. C.B.M. acknowledges the Richard Perry University Professorship at the University of Pennsylvania. D.W. and A.v.B. acknowledge partial funding from the European Research Council under the European Union's Seventh Framework Programme (FP -2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. M.H. was supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. The authors thank EM square in Utrecht University for the access to the microscopes. ;			Approved	Most recent IF: 13.942
Call Number	UA @ admin @ c:irua:160344			Serial	5256
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Author	Albrecht, W.; Bladt, E.; Vanrompay, H.; Smith, J.D.; Skrabalak, S.E.; Bals, S.
Title	*Thermal Stability of Gold/Palladium Octopods Studied in Situ* in 3D: Understanding Design Rules for Thermally Stable Metal Nanoparticles**			Type	A1 Journal article
Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	13	Issue	13	Pages	6522-6530
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Multifunctional metal nanoparticles (NPs) such as anisotropic multimetallic NPs are crucial for boosting nanomaterial based applications. Advanced synthetic protocols exist to make a large variety of such nanostructures. However, a major limiting factor for the usability of them in real life applications is their stability. Here, we show that Au/Pd octopods, 8-branched nanocrystals with Oh symmetry, with only a low amount of Pd exhibited a high thermal stability and maintained strong plasmon resonances up to 600 ◦C. Furthermore, we study the influence of the composition, morphology and environment on the thermal stability and define key parameters for the design of thermally stable multifunctional NPs.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000473248300038	Publication Date	2019-06-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	46	Open Access	OpenAccess
Notes	W. A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020. H. V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). E. B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). J. D. S. and S.E.S acknowledge funding from the US National Science Foundation (award number: CHE-1602476). The authors acknowledge funding from the European Commission Grant (EUSMI E180600101 to S. B. and S. E. S.) and European Research Council (ERC Starting Grant #335078-COLOURATOMS). Realnano 815128; sygma			Approved	Most recent IF: 13.942
Call Number	EMAT @ emat @c:irua:161356			Serial	5285
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Author	Skorikov, A.; Albrecht, W.; Bladt, E.; Xie, X.; van der Hoeven, J.E.S.; van Blaaderen, A.; Van Aert, S.; Bals, S.
Title	Quantitative 3D Characterization of Elemental Diffusion Dynamics in Individual Ag@Au Nanoparticles with Different Shapes			Type	A1 Journal article
Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	13	Issue	13	Pages	13421-13429
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Anisotropic bimetallic nanoparticles are promising candidates for plasmonic and catalytic applications. Their catalytic performance and plasmonic properties are closely linked to the distribution of the two metals, which can change during applications in which the particles are exposed to heat. Due to this fact, correlating the thermal stability of complex heterogeneous nanoparticles to their microstructural properties is of high interest for the practical applications of such materials. Here, we employ quantitative electron tomography in high-angle annular dark-field scanning transmission electron microscopy (HAADFSTEM) mode to measure the 3D elemental diffusion dynamics in individual anisotropic Au−Ag nanoparticles upon heating in situ. This approach allows us to study the elemental redistribution in complex, asymmetric nanoparticles on a single particle level, which has been inaccessible to other techniques so far. In this work, we apply the proposed method to compare the alloying dynamics of Au−Ag nanoparticles with different shapes and compositions and find that the shape of the nanoparticle does not exhibit a significant effect on the alloying speed whereas the composition does. Finally, comparing the experimental results to diffusion simulations allows us to estimate the diffusion coefficients of the metals for individual nanoparticles.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000500650000115	Publication Date	2019-10-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	29	Open Access	OpenAccess
Notes	This project has received funding from the European Commission (grant 731019, EUSMI) and European Research Council (ERC Consolidator Grants 815128, REALNANO; 770887, PICOMETRICS; 648991, 3MC; and ERC Advanced Grant 291667, HierarSACol). This project has also received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement 823717, ESTEEM3. W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 797153, SOPMEN). E.B. acknowledges a postdoctoral grant 12T2719N from the Research Foundation Flanders (FWO, Belgium). X.X. acknowledges financial support from the EU H2020-MSCAITN-2015 project 676045, MULTIMAT. The authors also acknowledge financial support by the Research Foundation Flanders (FWO grants G038116N, G026718N, and G036915N).; sygma; esteem3JRA; esteem3reported			Approved	Most recent IF: 13.942
Call Number	EMAT @ emat @c:irua:164061			Serial	5379
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Author	Hinterding, S.O.M.; Berends, A.C.; Kurttepeli, M.; Moret, M.-E.; Meeldijk, J.D.; Bals, S.; van der Stam, W.; de Donega, C.M.
Title	Tailoring Cu⁺ for Ga³⁺ cation exchange in Cu_2-xS and CuInS₂ nanocrystals by controlling the Ga precursor chemistry			Type	A1 Journal article
Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	13	Issue	13	Pages	12880-12893
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Nanoscale cation exchange (CE) has resulted in colloidal nanomaterials that are unattainable by direct synthesis methods. Aliovalent CE is complex and synthetically challenging because the exchange of an unequal number of host and guest cations is required to maintain charge balance. An approach to control aliovalent CE reactions is the use of a single reactant to both supply the guest cation and extract the host cation. Here, we study the application of GaCl3-L complexes [L = trioctylphosphine (TOP), triphenylphosphite (TPP), diphenylphosphine (DPP)] as reactants in the exchange of Cu+ for Ga3+ in Cu2-xS nanocrystals. We find that noncomplexed GaCl3 etches the nanocrystals by S2- extraction, whereas GaCl3-TOP is unreactive. Successful exchange of Cu+ for Ga3+ is only possible when GaCl3 is complexed with either TPP or DPP. This is attributed to the pivotal role of the Cu2-xS-GaCl3-L activated complex that forms at the surface of the nanocrystal at the onset of the CE reaction, which must be such that simultaneous Ga3+ insertion and Cu+ extraction can occur. This requisite is only met if GaCl3 is bound to a phosphine ligand, with a moderate bond strength, to allow facile dissociation of the complex at the nanocrystal surface. The general validity of this mechanism is demonstrated by using GaCl3-DPP to convert CuInS2 into (Cu,Ga,In)S-2 nanocrystals, which increases the photoluminescence quantum yield 10 -fold, while blue -shifting the photoluminescence into the NIR biological window. This highlights the general applicability of the mechanistic insights provided by our work.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000500650000061	Publication Date	2019-10-16
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	27	Open Access	OpenAccess
Notes	; S.O.M.H., W.v.d.S., A.C.B., and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under Grant Nos. ECHO.712.012.0001 and ECHO.712.014.001. S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant No. 815128-REALNANO). S.O.M.H. is supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation Programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. DFT calculations were carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. This work was sponsored by NWO Physical Sciences for the use of supercomputer facilities. The authors thank Jessi van der Hoeven for EDS and TEM measurements. ; sygma			Approved	Most recent IF: 13.942
Call Number	UA @ admin @ c:irua:165149			Serial	6324
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Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
Title	C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	19	Pages	12485-12499
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000468368800053	Publication Date	2019-04-24
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	81	Open Access
Notes	; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ;			Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:160323			Serial	5196
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Author	Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H.
Title	Single-layer Janus-type platinum dichalcogenides and their heterostructures			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	7	Pages	4549-4557
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000459836900071	Publication Date	2019-01-24
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	20	Open Access
Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ;			Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:158617			Serial	5229
Permanent link to this record



Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
Title	CO₂ activation on TiO₂-supported Cu₅ and Ni₅ nanoclusters : effect of plasma-induced surface charging			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	11	Pages	6516-6525
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000462260700024	Publication Date	2019-02-21
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:159422			Serial	5281
Permanent link to this record



Author	Borah, R.; Verbruggen, S.W.
Title	Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	50	Pages	30594-30603
Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract	Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000503919500061	Publication Date	2019-11-20
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:164530			Serial	5938
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Author	Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V.
Title	Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX?			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	43	Pages	26201-26210
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000493865700019	Publication Date	2019-10-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:164664			Serial	6310
Permanent link to this record



Author	Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
Title	Vertical van der Waals heterostructure of single layer InSe and SiGe			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	51	Pages	31232-31237
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000505632900050	Publication Date	2019-12-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:165718			Serial	6332
Permanent link to this record



Author	Bal, K.M.; Neyts, E.C.
Title	Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	10	Pages	6141-6147
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron aﬃnity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and eﬃciency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000461537400035	Publication Date	2019-03-14
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	5	Open Access	Not_Open_Access: Available from 21.02.2020
Notes	Fonds Wetenschappelijk Onderzoek, 11V8915N ;			Approved	Most recent IF: 4.536
Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158117			Serial	5160
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Author	Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A.
Title	Nanosecond Pulsed Discharge for CO₂Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	19	Pages	12104-12116
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy eﬃciencies are in reasonable agreement with experimental results over a wide range of speciﬁc energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-eﬃcient CO2 conversion. A signiﬁcant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy eﬃciency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-eﬃcient CO2 conversion.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000468368800009	Publication Date	2019-05-16
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	4	Open Access	Not_Open_Access: Available from 26.04.2020
Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge ﬁnancial support from the Fund for Scientiﬁc Research, Flanders (FWO; Grant no. G.0383.16N).			Approved	Most recent IF: 4.536
Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159976			Serial	5174
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Author	Vermeiren, V.; Bogaerts, A.
Title	Improving the Energy Efficiency of CO₂Conversion in Nonequilibrium Plasmas through Pulsing			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
Volume	123	Issue	29	Pages	17650-17665
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Nonequilibrium plasmas oﬀer a pathway for energy-eﬃcient CO2 conversion through vibrationally induced dissociation. However, the eﬃciency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the eﬀect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Speciﬁcally, we show that higher energy eﬃciencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy eﬃciencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy eﬃciencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can signiﬁcantly improve the energy eﬃciency at low reduced electric ﬁelds (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6).
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000477785000003	Publication Date	2019-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited	1	Open Access
Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions.			Approved	Most recent IF: 4.536
Call Number	PLASMANT @ plasmant @c:irua:161621			Serial	5289
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Author	Tang, T.; Strokal, M.; van Vliet, M.T.H.; Seuntjens, P.; Burek, P.; Kroeze, C.; Langan, S.; Wada, Y.
Title	Bridging global, basin and local-scale water quality modeling towards enhancing water quality management worldwide			Type	A1 Journal article
Year	2019	Publication	Current Opinion in Environmental Sustainability	Abbreviated Journal
Volume	36	Issue		Pages	39-48
Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract	Global water quality (WQ) modeling is an emerging field. In this article, we identify the missing linkages between global and basin/local-scale WQ models, and discuss the possibilities to fill these gaps. We argue that WQ models need stronger linkages across spatial scales. This would help to identify effective scale-specific WQ management options and contribute to future development of global WQ models. Two directions are proposed to improve the linkages: nested multiscale WQ modeling towards enhanced water management, and development of next-generation global WQ models based-on basin/local-scale mechanistic understanding. We highlight the need for better collaboration among WQ modelers and policy-makers in order to deliver responsive water policies and management strategies across scales.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000460234600006	Publication Date	2018-11-07
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1877-3435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:158643			Serial	7568
Permanent link to this record



Author	Attri, P.; Bogaerts, A.
Title	Perspectives of Plasma-treated Solutions as Anticancer Drugs			Type	A1 Journal article
Year	2019	Publication	Anti-cancer agents in medicinal chemistry	Abbreviated Journal	Anti-Cancer Agent Me
Volume	19	Issue	4	Pages	436-438
Keywords	A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000472726300001	Publication Date	2019-06-26
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1871-5206	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	2.598	Times cited	2	Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 2.598
Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:160694			Serial	5189
Permanent link to this record



Author	Bouwmeester, R.L.; de Hond, K.; Gauquelin, N.; Verbeeck, J.; Koster, G.; Brinkman, A.
Title	Stabilization of the Perovskite Phase in the Y-Bi-O System By Using a BaBiO₃ Buffer Layer			Type	A1 Journal Article
Year	2019	Publication	Physica Status Solidi-Rapid Research Letters	Abbreviated Journal	Phys Status Solidi-R
Volume	13	Issue	7	Pages	1970028
Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract	A topological insulating phase has theoretically been predicted for the thermodynamically unstable perovskite phase of YBiO3. Here, it is shown that the crystal structure of the Y-Bi-O system can be controlled by using a BaBiO3 buffer layer. The BaBiO3 film overcomes the large lattice mismatch with the SrTiO3 substrate by forming a rocksalt structure in between the two perovskite structures. Depositing an YBiO3 film directly on a SrTiO3 substrate gives a fluorite structure. However, when the Y–Bi–O system is deposited on top of the buffer layer with the correct crystal phase and comparable lattice constant, a single oriented perovskite structure with the expected lattice constants is observed.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos		Publication Date	2019-07-27
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1862-6254	ISBN		Additional Links
Impact Factor	3.032	Times cited		Open Access
Notes	The work at the University of Twente is financially supported by NWO through a VICI grant. N.G. and J.V. acknowledge financial support from the GOA project Solarpaint of the University of Antwerp. The microscope used for this experiment has been partially financed by the Hercules Fund from the Flemish Government. L. Ding is acknowledge for his help with the GPA analysis.			Approved	Most recent IF: 3.032
Call Number	EMAT @ emat @			Serial	5358
Permanent link to this record



Author	Bouwmeester, R.L.; de Hond, K.; Gauquelin, N.; Verbeeck, J.; Koster, G.; Brinkman, A.
Title	Stabilization of the perovskite phase in the Y-Bi-O system by using a BaBiO₃ buffer layer			Type	A1 Journal article
Year	2019	Publication	Physica status solidi: rapid research letters	Abbreviated Journal
Volume	13	Issue	7	Pages	1800679
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	A topological insulating phase has theoretically been predicted for the thermodynamically unstable perovskite phase of YBiO3. Here, it is shown that the crystal structure of the Y-Bi-O system can be controlled by using a BaBiO3 buffer layer. The BaBiO3 film overcomes the large lattice mismatch of 12% with the SrTiO3 substrate by forming a rocksalt structure in between the two perovskite structures. Depositing an YBiO3 film directly on a SrTiO3 substrate gives a fluorite structure. However, when the Y-Bi-O system is deposited on top of the buffer layer with the correct crystal phase and comparable lattice constant, a single oriented perovskite structure with the expected lattice constants is observed.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000477671800005	Publication Date	2019-03-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1862-6254	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor		Times cited	11	Open Access
Notes	The work at the University of Twente is financially supported by NWO through a VICI grant. N.G. and J.V. acknowledge financial support from the GOA project “Solarpaint” of the University of Antwerp. The microscope used for this experiment has been partially financed by the Hercules Fund from the Flemish Government. L. Ding is acknowledge for his help with the GPA analysis.			Approved	no
Call Number	UA @ admin @ c:irua:181236			Serial	6889
Permanent link to this record



Author	Sar, H.; Ozden, A.; Demiroglu, I.; Sevik, C.; Perkgoz, N.K.; Ay, F.
Title	Long-Term Stability Control of CVD-Grown Monolayer MoS2			Type	A1 Journal article
Year	2019	Publication	Physica status solidi: rapid research letters	Abbreviated Journal
Volume	13	Issue	7	Pages	1800687
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	The structural stability of 2D transition metal dichalcogenide (TMD) formations is of particular importance for their reliable device performance in nano-electronics and opto-electronics. Recent observations show that the CVD-grown TMD monolayers are likely to encounter stability problems such as cracking or fracturing when they are kept under ambient conditions. Here, two different growth configurations are investigated and a favorable growth geometry is proposed, which also sheds light onto the growth mechanism and provides a solution for the stability and fracture formation issues for TMDs specifically for MoS2 monolayers. It is shown that 18 months naturally and thermally aged MoS2 monolayer flakes grown using specifically developed conditions, retain their stability. To understand the mechanism of the structural deterioration, two possible effective mechanisms, S vacancy defects and growth-induced tensile stress, are assessed by the first principle calculations where the role of S vacancy defects in obtaining oxidation resistant MoS2 monolayer flakes is revealed to be rather more critical. Hence, these simulations, time-dependent observations and thermal aging experiments show that durability and stability of 2D MoS2 flakes can be controlled by CVD growth configuration.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000477671800009	Publication Date	2019-03-18
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1862-6254	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:193784			Serial	8184
Permanent link to this record



Author	Kontogiannidou, E.; Karavasili, C.; Kouskoura, M.G.; Filippousi, M.; Van Tendeloo, G.; Andreadis, I.I.; Eleftheriadis, G.K.; Kontopoulou, I.; Markopoulou, C.K.; Bouropoulos, N.; Fatouros, D.G.
Title	In vitro and ex vivo assessment of microporous Faujasite zeolite (NaX-FAU) as a carrier for the oral delivery of danazol			Type	A1 Journal article
Year	2019	Publication	Journal of drug delivery science and technology	Abbreviated Journal	J Drug Deliv Sci Tec
Volume	51	Issue	51	Pages	177-184
Keywords	A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT)
Abstract	Microporous zeolite NaX-FAU has been systemically evaluated for the oral delivery of the poorly water-soluble compound danazol. For this purpose, danazol-loaded zeolitic particles were prepared by the incipient wetness method and were characterized by means of N-2 physisorption, X-ray diffraction (XRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and high-resolution transmission electron microscopy (HRTEM). The zeolitic formulation shows a high drug payload and drug stability over a period of six months under accelerated storage conditions. The dissolution profile of danazol-loaded zeolitic particles was assessed in simulated gastric fluid (SGF) pH 1.2; fasted state simulated intestinal fluids (FaSSIF) and fed state simulated intestinal fluid (FeSSIF) showing a gradual and increasing drug dissolution in the different media. Ex vivo studies using the everted gut sac model show an increased drug transport across rat intestinal epithelium when loaded in the zeolitic particles. Our results suggest that microporous Faujasite zeolite (NaX-FAU) could be used as a drug delivery system to facilitate the oral delivery of poorly water soluble compounds.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000468750300018	Publication Date	2019-03-04
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1773-2247; 2588-8943	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.194	Times cited	3	Open Access	Not_Open_Access: Available from 27.08.2020
Notes	; This research was supported by General Secretariat for Research and Technology, Greece – Research Program “Excellence II, 4766”. The authors acknowledge financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). ;			Approved	Most recent IF: 1.194
Call Number	UA @ admin @ c:irua:160279			Serial	5252
Permanent link to this record



Author	Mogg, L.; Hao, G.-P.; Zhang, S.; Bacaksiz, C.; Zou, Y.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.
Title	Atomically thin micas as proton-conducting membranes			Type	A1 Journal article
Year	2019	Publication	Nature nanotechnology	Abbreviated Journal	Nat Nanotechnol
Volume	14	Issue	10	Pages	962-+
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Monolayers of graphene and hexagonal boron nitride (hBN) are highly permeable to thermal protons1,2. For thicker two-dimensional (2D) materials, proton conductivity diminishes exponentially, so that, for example, monolayer MoS2 that is just three atoms thick is completely impermeable to protons1. This seemed to suggest that only one-atom-thick crystals could be used as proton-conducting membranes. Here, we show that few-layer micas that are rather thick on the atomic scale become excellent proton conductors if native cations are ion-exchanged for protons. Their areal conductivity exceeds that of graphene and hBN by one to two orders of magnitude. Importantly, ion-exchanged 2D micas exhibit this high conductivity inside the infamous gap for proton-conducting materials3, which extends from ∼100 °C to 500 °C. Areal conductivity of proton-exchanged monolayer micas can reach above 100 S cm−2 at 500 °C, well above the current requirements for the industry roadmap4. We attribute the fast proton permeation to ~5-Å-wide tubular channels that perforate micas’ crystal structure, which, after ion exchange, contain only hydroxyl groups inside. Our work indicates that there could be other 2D crystals5 with similar nanometre-scale channels, which could help close the materials gap in proton-conducting applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000488977100016	Publication Date	2019-09-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1748-3387; 1748-3395	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	38.986	Times cited	44	Open Access
Notes	; The work was supported by the Lloyd's Register Foundation, the Engineering and Physical Sciences Research Council (EPSRC)-EP/N010345/1, EP/M010619/1 and EP/ P009050/1, the European Research Council, the Graphene Flagship and the Royal Society. M.L.-H. acknowledges a Leverhulme Early Career Fellowship, G.-P.H. acknowledges a Marie Curie International Incoming Fellowship, and L.M. acknowledges the EPSRC NOWNano programme for funding. Y.Z. acknowledges the assistance of Eric Prestat in TEM specimen preparation. Computational resources were provided by the TUBITAK ULAKBIM High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ;			Approved	Most recent IF: 38.986
Call Number	UA @ admin @ c:irua:163589			Serial	5407
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Author	Vandekerckhove, T.G.L.; Bodé, S.; De Mulder, C.; Vlaeminck, S.E.; Boon, N.
Title	¹³C incorporation as a tool to estimate biomass yields in thermophilic and mesophilic nitrifying communities			Type	A1 Journal article
Year	2019	Publication	Frontiers in microbiology	Abbreviated Journal
Volume	10	Issue		Pages	192
Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract	Current methods determining biomass yield require sophisticated sensors for in situ measurements or multiple steady-state reactor runs. Determining the yield of specific groups of organisms in mixed cultures in a fast and easy manner remains challenging. This study describes a fast method to estimate the maximum biomass yield (Ymax), based on 13C incorporation during activity measurements. It was applied to mixed cultures containing ammonia oxidizing bacteria (AOB) or archaea (AOA) and nitrite oxidizing bacteria (NOB), grown under mesophilic (1528∘C) and thermophilic (50∘C) conditions. Using this method, no distinction could be made between AOB and AOA co-existing in a community. A slight overestimation of the nitrifier biomass due to 13C redirection via SMP to heterotrophs could occur, meaning that this method determines the carbon fixation activity of the autotrophic microorganisms rather than the actual nitrifier biomass yield. Thermophilic AOA yields exceeded mesophilic AOB yields (0.22 vs. 0.060.11 g VSS g-1 N), possibly linked to a more efficient pathway for CO2 incorporation. NOB thermophilically produced less biomass (0.0250.028 vs. 0.0480.051 g VSS g-1 N), conceivably attributed to higher maintenance requirement, rendering less energy available for biomass synthesis. Interestingly, thermophilic nitrification yield was higher than its mesophilic counterpart, due to the dominance of AOA over AOB at higher temperatures. An instant temperature increase impacted the mesophilic AOB yield, corroborating the effect of maintenance requirement on production capacity. Model simulations of two realistic nitrification/denitrification plants were robust toward changing nitrifier yield in predicting effluent ammonium concentrations, whereas sludge composition was impacted. Summarized, a fast, precise and easily executable method was developed determining Ymax of ammonia and nitrite oxidizers in mixed communities.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000458681700001	Publication Date	2019-02-13
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1664-302x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:157126			Serial	8648
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Author	Keunecke, M.; Lyzwa, F.; Schwarzbach, D.; Roddatis, V.; Gauquelin, N.; Müller-Caspary, K.; Verbeeck, J.; Callori, S.J.; Klose, F.; Jungbauer, M.; Moshnyaga, V.
Title	High-T_CInterfacial Ferromagnetism in SrMnO₃/LaMnO₃Superlattices			Type	A1 Journal article
Year	2019	Publication	Advanced functional materials	Abbreviated Journal	Adv. Funct. Mater.
Volume		Issue		Pages	1808270
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Heterostructures of strongly correlated oxides demonstrate various intriguing and potentially useful interfacial phenomena. LaMnO3/SrMnO3 superlattices are presented showcasing a new high‐temperature ferromagnetic phase with Curie temperature, TC ≈360 K, caused by electron transfer from the surface of the LaMnO3 donor layer into the neighboring SrMnO3 acceptor layer. As a result, the SrMnO3 (top)/LaMnO3 (bottom) interface shows an enhancement of the magnetization as depth‐profiled by polarized neutron reflectometry. The length scale of charge transfer, λTF ≈2 unit cells, is obtained from in situ growth monitoring by optical ellipsometry, supported by optical simulations, and further confirmed by high resolution electron microscopy and spectroscopy. A model of the inhomogeneous distribution of electron density in LaMnO3/SrMnO3 layers along the growth direction is concluded to account for a complex interplay between ferromagnetic and antiferromagnetic layers in superlattices.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000535358900008	Publication Date	2019-02-10
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1616301X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	15.621	Times cited	26	Open Access
Notes	The authors thank EU FP7 Framework (Project IFOX) and DFG (SFB 1073, TP B04, A02, Z02) for the financial support. J.V., K.M.C and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp and from the FWO project G.0044.13N (Charge ordering). The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. The PNR experiment was funded by the Australian Nuclear Science and Technology Organization (proposal number P3985).			Approved	Most recent IF: NA
Call Number	EMAT @ emat @UA @ admin @ c:irua:162108			Serial	5294
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Author	Scarabelli, L.; Schumacher, M.; Jimenez de Aberasturi, D.; Merkl, J.‐P.; Henriksen‐Lacey, M.; Milagres de Oliveira, T.; Janschel, M.; Schmidtke, C.; Bals, S.; Weller, H.; Liz‐Marzán, L.M.
Title	Encapsulation of Noble Metal Nanoparticles through Seeded Emulsion Polymerization as Highly Stable Plasmonic Systems			Type	A1 Journal article
Year	2019	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
Volume	29	Issue	29	Pages	1809071
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The implementation of plasmonic nanoparticles in vivo remains hindered by important limitations such as biocompatibility, solubility in biological fluids, and physiological stability. A general and versatile protocol is presented, based on seeded emulsion polymerization, for the controlled encapsulation of gold and silver nanoparticles. This procedure enables the encapsulation of single nanoparticles as well as nanoparticle clusters inside a protecting polymer shell. Specifically, the efficient coating of nanoparticles of both metals is demonstrated, with final dimensions ranging between 50 and 200 nm, i.e., sizes of interest for bio-applications. Such hybrid nanocomposites display extraordinary stability in high ionic strength and oxidizing environments, along with high cellular uptake, and low cytotoxicity. Overall, the prepared nanostructures are promising candidates for plasmonic applications under biologically relevant conditions.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000467109100024	Publication Date	2019-02-11
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1616-301X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	12.124	Times cited	19	Open Access	OpenAccess
Notes	L.S. and M.S. contributed equally to this work. This work was supported by the Spanish MINECO (Grant MAT2017-86659-R), by the German Research Foundation (DFG, Grant LA 2901/1-1) and by the European Research Council (Grant 335078 COLOURATOM to S.B). The authors acknowledge funding from the European Commission Grant (EUSMI 731019 to S.B., L.M.L.-M). L.S. acknowledges funding from the American-Italian Cancer Foundation through a Post-Doctoral Research Fellowship. D.J.d.A. thanks MINECO for a Juan de la Cierva fellowship (IJCI-2015-24264). J.P.M. was financed by Verband der Chemischen Industrie e.V. (VCI). The authors thank Dr. Artur Feld, Dr. Andreas Kornowski and Stefan Werner (Institute of Physical Chemistry, University of Hamburg) for their support.			Approved	Most recent IF: 12.124
Call Number	EMAT @ emat @UA @ admin @ c:irua:160710			Serial	5190
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Author	Nerl, H.C.; Pokle, A.; Jones, L.; Müller‐Caspary, K.; Bos, K.H.W.; Downing, C.; McCarthy, E.K.; Gauquelin, N.; Ramasse, Q.M.; Lobato, I.; Daly, D.; Idrobo, J.C.; Van Aert, S.; Van Tendeloo, G.; Sanvito, S.; Coleman, J.N.; Cucinotta, C.S.; Nicolosi, V.
Title	Self‐Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus			Type	A1 Journal article
Year	2019	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
Volume	29	Issue	37	Pages	1903120
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000478478400001	Publication Date	2019-07-17
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1616-301X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	12.124	Times cited	1	Open Access	OpenAccess
Notes	European Research Council, 2DNanoCaps TC2D CoG 3D2DPrint CoG Picometrics grant agreement No. 770887; Engineering and Physical Sciences Research Council, EP/P033555/1 EP/R029431 ; Science Foundation Ireland, HPC1600932 ;			Approved	Most recent IF: 12.124
Call Number	EMAT @ emat @c:irua:161901			Serial	5362
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Author	Blommaerts, N.; Vanrompay, H.; Nuti, S.; Lenaerts, S.; Bals, S.; Verbruggen, S.W.
Title	Unraveling Structural Information of Turkevich Synthesized Plasmonic Gold-Silver Bimetallic Nanoparticles			Type	A1 Journal article
Year	2019	Publication	Small	Abbreviated Journal	Small
Volume	15	Issue	15	Pages	1902791
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract	For the synthesis of gold-silver bimetallic nanoparticles, the Turkevich method has been the state-of-the-art method for several decades. It has been presumed that this procedure results in a homogeneous alloy, although this has been debatable for many years. In this work, it is shown that neither a full alloy, nor a perfect core-shell particle is formed but rather a core-shell-like particle with altering metal composition along the radial direction. In-depth wet-chemical experiments are performed in combination with advanced transmission electron microscopy, including EDX tomography, and Finite Element Method modeling to support the observations. From the electron tomography results, the core-shell structure could be clearly visualized and the spatial distribution of gold and silver atoms could be quantified. Theoretical simulations are performed to demonstrate that even though UV-Vis spectra show only one plasmon band, this still originates from core-shell type structures. The simulations also indicate that the core-shell morphology does not so much affect the location of the plasmon band, but mainly results in significant band broadening. Wet-chemistry experiments provide the evidence that the synthesis pathway starts with gold enriched alloy cores, and later on in the synthesis mainly silver is incorporated to end up with a silver enriched alloy shell.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000482637100001	Publication Date	2019-08-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1613-6810	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	8.643	Times cited	26	Open Access	OpenAccess
Notes	Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1S32617N G.0369.15N G.0381.16N ;			Approved	Most recent IF: 8.643
Call Number	EMAT @ emat @c:irua:161636			Serial	5290
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